CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190969_p0 (2533233)

Formula C₂₃H₃₀BrN₃O₂

MW 460.41

InChIKey ICWISHUNHXKOMC-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.6454

PSA 44.81

MR 128.019

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.77687

PM7_Total_Energy_ev -4600.89088

PM7_Electronic_Energy_ev -38403.88192

PM7_Dipole_Debye 4.97051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -0.31

PM7_COSMO_Area_square_ang 459.48

PM7_COSMO_Volue_cubic_ang 531.25

PM7_Electron_Affinity_ev 0.31

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -4.5425

PM7_Electronigativity_ev 4.5425

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 2.4376026284701715

OPENEYE_Name ~{N}-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-bromo-2,6-dimethyl-phenoxy)acetamide

SMILES c1ccc(cc1)CN2CCN(CC2)CCNC(=O)COc3c(cc(cc3C)Br)C

Canonical_SMILES O=C(COc1c(C)cc(cc1C)Br)NCCN1CCN(CC1)Cc1ccccc1

InChI 1/C23H30BrN3O2/c1-18-14-21(24)15-19(2)23(18)29-17-22(28)25-8-9-26-10-12-27(13-11-26)16-20-6-4-3-5-7-20/h3-7,14-15H,8-13,16-17H2,1-2H3,(H,25,28)/f/h25H

InChI_3D 1S/C23H30BrN3O2/c1-18-14-21(24)15-19(2)23(18)29-17-22(28)25-8-9-26-10-12-27(13-11-26)16-20-6-4-3-5-7-20/h3-7,14-15H,8-13,16-17H2,1-2H3,(H,25,28)

AuxInfo 1/1/N:18,19,1,2,3,4,5,23,22,16,17,14,15,6,7,20,21,9,10,8,12,13,11,29,26,25,24,27,28/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(18,19)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;;;;s14;s15;s9;s10;s8;s13;;s22;s14s15s20;s16s17s22;s13s23;d13;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-3.2493,7.8877,0;-2.3818,9.3902,0;.8674,-2.4976,0;-2.3788,7.3851,0;-1.5113,8.8876,0;-1.5142,7.8876,0;-3.2552,8.8928,0;.0014,5.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.3773,6.3851,0;-.6445,9.3864,0;.8674,-1.4976,0;.0014,6.0126,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-.8647,4.5126,0;.0014,7.0126,0;-4.1213,9.3928,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-3.6816,7.6364,0;-2.3803,9.8902,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.8773,6.3843,0;-1.8773,6.3858,0;-2.3766,5.8851,0;-.8939,9.8197,0;-.3951,8.953,0;-.2111,9.6357,0;.3674,-1.4976,0;1.3674,-1.4976,0;.5014,6.0126,0;-.4986,6.0126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3004,4.7626,0;

Duplicates CHEMBL5190969_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190969_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190969_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190969_p0.sdf

Formula	C₂₃H₃₀BrN₃O₂
MW	460.41
InChIKey	ICWISHUNHXKOMC-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.6454
PSA	44.81
MR	128.019
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.77687
PM7_Total_Energy_ev	-4600.89088
PM7_Electronic_Energy_ev	-38403.88192
PM7_Dipole_Debye	4.97051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-0.31
PM7_COSMO_Area_square_ang	459.48
PM7_COSMO_Volue_cubic_ang	531.25
PM7_Electron_Affinity_ev	0.31
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-4.5425
PM7_Electronigativity_ev	4.5425
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	2.4376026284701715
OPENEYE_Name	~{N}-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-bromo-2,6-dimethyl-phenoxy)acetamide
SMILES	c1ccc(cc1)CN2CCN(CC2)CCNC(=O)COc3c(cc(cc3C)Br)C
Canonical_SMILES	O=C(COc1c(C)cc(cc1C)Br)NCCN1CCN(CC1)Cc1ccccc1
InChI	1/C23H30BrN3O2/c1-18-14-21(24)15-19(2)23(18)29-17-22(28)25-8-9-26-10-12-27(13-11-26)16-20-6-4-3-5-7-20/h3-7,14-15H,8-13,16-17H2,1-2H3,(H,25,28)/f/h25H
InChI_3D	1S/C23H30BrN3O2/c1-18-14-21(24)15-19(2)23(18)29-17-22(28)25-8-9-26-10-12-27(13-11-26)16-20-6-4-3-5-7-20/h3-7,14-15H,8-13,16-17H2,1-2H3,(H,25,28)
AuxInfo	1/1/N:18,19,1,2,3,4,5,23,22,16,17,14,15,6,7,20,21,9,10,8,12,13,11,29,26,25,24,27,28/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(18,19)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;;;;s14;s15;s9;s10;s8;s13;;s22;s14s15s20;s16s17s22;s13s23;d13;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-3.2493,7.8877,0;-2.3818,9.3902,0;.8674,-2.4976,0;-2.3788,7.3851,0;-1.5113,8.8876,0;-1.5142,7.8876,0;-3.2552,8.8928,0;.0014,5.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.3773,6.3851,0;-.6445,9.3864,0;.8674,-1.4976,0;.0014,6.0126,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-.8647,4.5126,0;.0014,7.0126,0;-4.1213,9.3928,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-3.6816,7.6364,0;-2.3803,9.8902,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.8773,6.3843,0;-1.8773,6.3858,0;-2.3766,5.8851,0;-.8939,9.8197,0;-.3951,8.953,0;-.2111,9.6357,0;.3674,-1.4976,0;1.3674,-1.4976,0;.5014,6.0126,0;-.4986,6.0126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3004,4.7626,0;
Duplicates	CHEMBL5190969_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190969_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190969_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190969_p0.sdf